(8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide

C8H11NO2S — CID 143357404

IUPAC(8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide
SMILESO=S1(=O)CNCC2C=CC=C[C@H]21
InChIInChI=1S/C8H11NO2S/c10-12(11)6-9-5-7-3-1-2-4-8(7)12/h1-4,7-9H,5-6H2/t7?,8-/m1/s1
InChIKeyHREYWQGLXVJYBS-BRFYHDHCSA-N
MW185.25 g/mol
LogP0.07
Rot. Bonds

About (8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide

(8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide (PubChem CID 143357404) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is (8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name(8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide
PubChem CID143357404
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name(8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide
SMILESO=S1(=O)CNCC2C=CC=C[C@H]21
InChIInChI=1S/C8H11NO2S/c10-12(11)6-9-5-7-3-1-2-4-8(7)12/h1-4,7-9H,5-6H2/t7?,8-/m1/s1
InChIKeyHREYWQGLXVJYBS-BRFYHDHCSA-N
XLogP0.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,4a,5-tetrahydro-2H-1,3-benzothiazine
CID 91556148
3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine
CID 139448440
N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine
CID 142924451

Frequently Asked Questions

What is the IUPAC name of (8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide?
The IUPAC name of (8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide (CID 143357404) is (8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide.
What is the SMILES notation for (8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide?
The canonical SMILES for (8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide is O=S1(=O)CNCC2C=CC=C[C@H]21.
What is the InChIKey of (8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide?
The InChIKey is HREYWQGLXVJYBS-BRFYHDHCSA-N. The full InChI is InChI=1S/C8H11NO2S/c10-12(11)6-9-5-7-3-1-2-4-8(7)12/h1-4,7-9H,5-6H2/t7?,8-/m1/s1.
What are the key properties of (8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide?
(8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide has a molecular weight of 185.25 g/mol, XLogP of 0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-3,4,4a,8a-tetrahydro-2H-1λ6,3-benzothiazine 1,1-dioxide is sourced from PubChem (CID 143357404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).